GENERAL INFO

Title: 000265788
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166368
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H22O2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -848.443536690 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8660 1.2866 -1.2731 2.0066

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0508 -118.5078 -117.1141 4.8362 -0.2810 3.8336

JOB |

Energies

Energy Value Units
SCF Done: -848.443483543 Eh
Zero-point correction 0.358185 Eh
Thermal correction to Energy 0.374248 Eh
Thermal correction to Enthalpy 0.375193 Eh
Thermal correction to Gibbs Free Energy 0.313054 Eh
Sum of electronic and zero-point Energies -848.085298 Eh
Sum of electronic and thermal Energies -848.069235 Eh
Sum of electronic and thermal Enthalpies -848.068291 Eh
Sum of electronic and thermal Free Energies -848.130429 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8564 1.2041 -1.3586 2.0072

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5337 -117.7938 -117.5258 4.9072 -0.6600 4.0306

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